MMsINC Database Search


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MMsINC code: MMs01412502

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1cc2c(cc1)cccc2)C(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C22H19NO4/c1-14(24)17-8-5-9-20(13-17)23-21(25)15(2)27-22(26)19-11-10-16-6-3-4-7-18(16)12-19/h3-13,15H,1-2H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.351 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.2804	SlogP: 4.2264	Reactive groups: 0

Topological Properties
Globularity: 0.031578	Sterimol/B1: 2.17995	Sterimol/B2: 2.19249	Sterimol/B3: 5.33709
Sterimol/B4: 7.61374	Sterimol/L: 19.3594

Surface and Volume Properties
Accessible surface: 649.102	Positive charged surface: 345.574	Negative charged surface: 292.429	Volume: 348.125
Hydrophobic surface: 518.77	Hydrophilic surface: 130.332

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.